Theoretical studies of tetrakaidecahedral structures of (H2O)24, (H2O)25 and (H2O)26 clusters

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Abstract

The structures and stabilities of 24-, 25-and 26-mer water clusters were studied by applying the intermediate neglect of differential overlap self consistent field restricted Hartree-Fock method (INDO SCF RHF) after parametrization for H and O atoms. The 24-mer tetrakaidecahedral cage structure is more stable than the isomer in which several water molecules are bonded to a dodecahedral cage structure by about 3 kcal/mol. The stabilization energy (SE) values per monomer molecule for the most stable 24-, 25-and 26-mer tetrakaidecahedral structures are 10.1, 10.7 and 10.8 kcal/mol, respectively.

Original languageEnglish (US)
Pages (from-to)299-304
Number of pages6
JournalChemical Physics Letters
Volume253
Issue number3-4
DOIs
StatePublished - May 3 1996

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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